position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
8.1015,
-0.4276,
-1.0514
],
[
6.8315,
-0.3763,
-0.2024
],
[
4.1337,
-3.5929,
3.7148
],
[
3.8731,
-4.3384,
1.4241
],
[
4.2594,
-2.2803,
3.2679
],
[
4.0014,
-3.0225,
0.9782
],
[
3.9421,
-4.608,
2.7841
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9015,
0,
0
],
[
0,
8.011099999999999,
0
],
[
0,
0,
7.0854
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1ccc(F)cc1",
"gap": 5.368806270365
},
"node": null
} |
[
[
3.3658,
-0.3009,
2.2161
],
[
1.7446,
9.664,
0.1687
],
[
3.3718,
-0.4007,
0.689
],
[
2.3707,
5.514,
-0.3668
],
[
2.1135,
5.8488,
-2.7306
],
[
2.1704,
6.8765,
-0.1402
],
[
1.9104,
7.2083,
-2.525
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5831,
0,
0
],
[
0,
11.9968,
0
],
[
0,
0,
6.4242
]
] | {
"object": {
"SMILES": "CCC/N=C(/S)NCc1ccc(OC)cc1",
"gap": 5.65452581339
},
"node": null
} |
[
[
1.0888,
0.9637,
3.8932
],
[
2.1514,
1.3263,
2.8554
],
[
4.0829,
2.9689,
0.8469
],
[
4.7563,
4.1821,
0.9996
],
[
6.1242,
1.7776,
1.3819
],
[
4.7613,
1.7579,
1.0441
],
[
6.1033,
4.1955,
1.3284
],
[
6.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9918,
0,
0
],
[
0,
6.4567,
0
],
[
0,
0,
5.481299999999999
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1ccc(F)c(F)c1",
"gap": 5.423229040464999
},
"node": null
} |
[
[
1.1533,
2.2368,
3.4359
],
[
-0.6193,
-1.6149,
2.9258
],
[
-2.0048,
-1.7556,
2.8678
],
[
-0.7635,
0.4197,
1.6174
],
[
0.012,
-0.5282,
2.302
],
[
-2.7692,
-0.8064,
2.2038
],
[
-2.1429,
0.2746,
1.5876
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.357600000000001,
0,
0
],
[
0,
5.6439,
0
],
[
0,
0,
3.2777000000000003
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1ccc(F)c(F)c1",
"gap": 5.455882702525001
},
"node": null
} |
[
[
-1.4133,
3.6219,
1.9165
],
[
-0.0227,
3.5381,
1.2863
],
[
3.3355,
5.3156,
-0.6443
],
[
2.8846,
4.2192,
0.0854
],
[
3.1968,
4.0092,
-2.682
],
[
3.4845,
5.1955,
-2.0199
],
[
2.7316,
2.9283,
-1.9384
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9651,
0,
0
],
[
0,
5.6713,
0
],
[
0,
0,
7.2089
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1ccc(F)cc1Cl",
"gap": 5.270845284185
},
"node": null
} |
[
[
1.6077,
3.8536,
2.7834
],
[
-1.5781,
1.5639,
1.1888
],
[
-0.1959,
1.653,
1.3293
],
[
-1.6489,
-0.0702,
2.978
],
[
-2.2869,
0.7037,
2.0177
],
[
-0.2687,
0.0447,
3.1162
],
[
0.4897,
0.9102,
2.305
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5161,
0,
0
],
[
0,
5.7348,
0
],
[
0,
0,
3.8947000000000003
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1ccc(F)cc1Cl",
"gap": 5.270845284185
},
"node": null
} |
[
[
2.0484,
-0.0111,
5.2102
],
[
2.8892,
-0.7351,
4.1577
],
[
7.2712,
-3.0433,
2.4922
],
[
7.3878,
-1.879,
1.7271
],
[
4.8488,
-2.7316,
2.5576
],
[
6.0002,
-3.4404,
2.8852
],
[
6.2522,
-1.1589,
1.4062
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.02,
0,
0
],
[
0,
5.5264,
0
],
[
0,
0,
5.7439
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1cc(F)ccc1F",
"gap": 5.379690824385
},
"node": null
} |
[
[
1.9587,
1.0629,
-4.3066
],
[
-2.2736,
2.1922,
-1.4683
],
[
-1.4995,
3.2825,
-1.0602
],
[
-0.227,
0.9525,
-1.9635
],
[
-1.6135,
1.0524,
-1.9077
],
[
-0.121,
3.1996,
-1.1223
],
[
0.5489,
2.0529,
-1.5788
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.168199999999999,
0,
0
],
[
0,
4.3033,
0
],
[
0,
0,
4.542599999999999
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1cc(F)ccc1F",
"gap": 5.387854239899999
},
"node": null
} |
[
[
2.2752,
0.5662,
-2.7738
],
[
1.2868,
0.4312,
-1.6068
],
[
3.3865,
-1.6525,
4.0515
],
[
2.8194,
-0.9551,
2.9879
],
[
4.492,
-2.4639,
3.8125
],
[
3.3928,
-1.0478,
1.7114
],
[
4.4995,
-1.9204,
1.6014
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9429,
0,
0
],
[
0,
6.0407,
0
],
[
0,
0,
8.676
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1cccnc1Cl",
"gap": 5.15383632847
},
"node": null
} |
[
[
3.1482,
-3.7519,
-2.8122
],
[
3.3425,
-2.2497,
-2.6028
],
[
4.2468,
1.6983,
-4.0693
],
[
3.6489,
0.9357,
-3.0641
],
[
5.4905,
2.2752,
-3.8591
],
[
4.302,
0.7242,
-1.8425
],
[
6.1491,
2.099,
-2.6425
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5343,
0,
0
],
[
0,
7.3178,
0
],
[
0,
0,
5.5259
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1ccc(F)c(F)c1F",
"gap": 5.52391116515
},
"node": null
} |
[
[
1.2711,
0.0446,
0.8038
],
[
1.6677,
1.6048,
-1.0214
],
[
9.5139,
-5.478,
-0.2787
],
[
5.9547,
-2.7581,
-2.0173
],
[
6.4902,
-2.5799,
0.3111
],
[
6.9544,
-3.7097,
-2.1837
],
[
7.5012,
-3.5332,
0.1672
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.7161,
0,
0
],
[
0,
8.9705,
0
],
[
0,
0,
4.6161
]
] | {
"object": {
"SMILES": "COc1ccc(C/N=C(/S)NN(C)C)cc1",
"gap": 5.72527541452
},
"node": null
} |
[
[
4.0522,
-3.6502,
0.5546
],
[
2.3485,
-2.2682,
1.6095
],
[
3.2173,
3.197,
-4.0541
],
[
3.3893,
1.894,
-4.5245
],
[
3.1664,
3.4331,
-2.6788
],
[
3.5083,
0.8353,
-3.6228
],
[
3.2862,
2.3701,
-1.7828
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.847899999999999,
0,
0
],
[
0,
8.7501,
0
],
[
0,
0,
8.2305
]
] | {
"object": {
"SMILES": "CN(C)N/C(S)=N\\Cc1ccccc1",
"gap": 6.283108808045
},
"node": null
} |
[
[
7.3301,
5.1163,
1.6268
],
[
0.1936,
9.4743,
-0.9798
],
[
-0.1194,
4.7739,
0.8724
],
[
6.071,
4.694,
2.3878
],
[
2.0337,
7.7696,
-1.3621
],
[
2.5894,
6.5018,
-1.1984
],
[
4.8726,
4.42,
1.4722
],
[
0.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.2256,
0,
0
],
[
0,
8.5393,
0
],
[
0,
0,
5.1297
]
] | {
"object": {
"SMILES": "CCC/N=C(/S)NNc1ccc(C)cc1C",
"gap": 5.575612796745
},
"node": null
} |
[
[
7.0235,
-0.7814,
-1.0943
],
[
3.5214,
5.5894,
-7.2264
],
[
1.4575,
1.2468,
-5.6464
],
[
6.5213,
-0.2483,
-2.2064
],
[
3.7906,
4.7829,
-4.8355
],
[
3.5722,
3.8547,
-3.8187
],
[
5.1638,
0.3945,
-2.3478
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4765,
0,
0
],
[
0,
7.8469,
0
],
[
0,
0,
9.3917
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)NNc1ccc(C)cc1C",
"gap": 5.586497350765001
},
"node": null
} |
[
[
6.0994,
2.591,
-1.2438
],
[
3.5509,
1.3367,
1.303
],
[
4.4563,
2.1657,
0.6399
],
[
3.2941,
0.044,
0.8519
],
[
1.109,
-5.6756,
1.8132
],
[
1.6518,
-6.702,
0.8528
],
[
4.8757,
0.4036,
-0.9472
],
[
5.1... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9620999999999995,
0,
0
],
[
0,
10.7834,
0
],
[
0,
0,
4.9689
]
] | {
"object": {
"SMILES": "Cc1cccc(NN/C(S)=N\\C2CC2)c1",
"gap": 5.673573782925
},
"node": null
} |
[
[
8.0608,
-3.0305,
-3.7306
],
[
-0.6174,
-4.5556,
-5.7036
],
[
6.9779,
-2.0906,
-4.2668
],
[
2.3457,
-6.3276,
-4.0885
],
[
1.2037,
-6.0972,
-4.8521
],
[
2.9192,
-5.3124,
-3.3222
],
[
5.6096,
-2.3071,
-3.6104
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.339799999999999,
0,
0
],
[
0,
6.2677,
0
],
[
0,
0,
7.1806
]
] | {
"object": {
"SMILES": "CCC/N=C(/S)NNc1cccc(C)c1",
"gap": 5.695342890965
},
"node": null
} |
[
[
1.667,
-3.7463,
-0.0071
],
[
2.1788,
-1.6117,
1.1834
],
[
3.1879,
-2.4874,
-8.6242
],
[
6.0781,
-2.3166,
-6.1383
],
[
5.3504,
-2.5709,
-7.3004
],
[
5.4756,
-1.7333,
-5.0249
],
[
3.3891,
-1.6472,
-6.2538
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8964,
0,
0
],
[
0,
4.9961,
0
],
[
0,
0,
11.4053
]
] | {
"object": {
"SMILES": "C=C(C)C/N=C(/S)NNc1cccc(C)c1",
"gap": 5.630035566845
},
"node": null
} |
[
[
6.5152,
-1.2266,
-0.5429
],
[
8.3482,
0.0346,
-1.751
],
[
3.6872,
2.8172,
4.3034
],
[
5.7602,
4.3293,
1.4794
],
[
5.1869,
4.1315,
2.7357
],
[
5.4781,
3.4732,
0.4166
],
[
4.0245,
2.2029,
1.8798
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4110000000000005,
0,
0
],
[
0,
7.264,
0
],
[
0,
0,
9.9142
]
] | {
"object": {
"SMILES": "Cc1cccc(NN/C(S)=N\\C(C)C)c1",
"gap": 5.63275670535
},
"node": null
} |
[
[
1.0181,
-1.8822,
3.6817
],
[
7.6101,
-9.62,
0.2102
],
[
1.8487,
-0.3375,
0.2945
],
[
1.374,
-0.4832,
1.5995
],
[
2.4928,
-1.389,
-0.3492
],
[
4.9738,
-7.2149,
1.0809
],
[
5.924,
-8.3857,
1.2866
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2645,
0,
0
],
[
0,
11.1982,
0
],
[
0,
0,
5.6838
]
] | {
"object": {
"SMILES": "COCC/N=C(/S)NNc1cccc(C)c1",
"gap": 5.706227444985
},
"node": null
} |
[
[
5.0197,
-0.748,
2.1634
],
[
2.0935,
-1.7539,
-5.3935
],
[
4.423,
-0.1985,
0.8678
],
[
4.5143,
1.1843,
-5.1498
],
[
3.7602,
0.1324,
-5.6754
],
[
4.4075,
1.5331,
-3.8083
],
[
2.7847,
-0.2393,
-3.4986
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4543,
0,
0
],
[
0,
5.0692,
0
],
[
0,
0,
9.7482
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1cccc(C)c1",
"gap": 5.65452581339
},
"node": null
} |
[
[
1.0901,
0.4531,
0.1718
],
[
9.8176,
1.0181,
2.0087
],
[
1.6158,
1.8836,
0.3415
],
[
3.0323,
1.9694,
0.9312
],
[
8.6097,
-2.12,
0.2116
],
[
9.3009,
-1.2834,
1.0894
],
[
7.666,
-1.6022,
-0.6702
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.671800000000001,
0,
0
],
[
0,
7.4302,
0
],
[
0,
0,
6.2766
]
] | {
"object": {
"SMILES": "CCCC/N=C(/S)NNc1cccc(C)c1",
"gap": 5.67629492143
},
"node": null
} |
[
[
6.444,
-5.7636,
0.1648
],
[
0.0427,
-4.8462,
-5.8843
],
[
6.3413,
-4.4502,
-0.0328
],
[
3.4756,
-3.3313,
-6.5812
],
[
2.2444,
-3.9564,
-6.7775
],
[
3.8752,
-2.9106,
-5.3139
],
[
5.4367,
-3.8052,
-1.0513
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5017,
0,
0
],
[
0,
5.8606,
0
],
[
0,
0,
8.705300000000001
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)NNc1cccc(C)c1",
"gap": 5.63275670535
},
"node": null
} |
[
[
1.0178,
-0.2228,
-2.0263
],
[
2.3931,
-0.509,
-1.4254
],
[
6.7726,
0.0095,
-3.5587
],
[
7.0813,
-1.1838,
-4.2307
],
[
6.1342,
-0.0027,
-2.3308
],
[
6.7313,
-2.3865,
-3.6471
],
[
5.7634,
-1.2172,
-1.7072
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3521,
0,
0
],
[
0,
6.1177,
0
],
[
0,
0,
7.4041999999999994
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1ccccc1[N+](=O)[O-]",
"gap": 3.809593907
},
"node": null
} |
[
[
1.7384,
-0.4788,
-2.5055
],
[
2.4572,
0.8239,
-0.6279
],
[
11.531,
-1.4755,
-1.6702
],
[
11.4941,
-0.5929,
-0.5914
],
[
10.5897,
-2.5059,
-1.7556
],
[
10.5183,
-0.7421,
0.3967
],
[
9.6174,
-2.6531,
-0.7677
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.469100000000001,
0,
0
],
[
0,
6.6269,
0
],
[
0,
0,
5.437200000000001
]
] | {
"object": {
"SMILES": "CN(C)CC/N=C(/S)NCc1ccccc1",
"gap": 5.221864791095
},
"node": null
} |
[
[
-0.103,
-1.1913,
-0.0667
],
[
1.9541,
0.1974,
-0.6085
],
[
4.4276,
3.6532,
0.7294
],
[
5.614,
3.7023,
1.65
],
[
3.3281,
0.414,
-0.6078
],
[
2.2558,
-1.8727,
0.5535
],
[
1.3874,
-0.9464,
-0.0325
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.947799999999999,
0,
0
],
[
0,
7.079,
0
],
[
0,
0,
4.3345
]
] | {
"object": {
"SMILES": "Cc1ccc(N/C(S)=N\\C2CC2)c(Cl)c1",
"gap": 5.276287561195001
},
"node": null
} |
[
[
0.2847,
-0.1532,
-0.0481
],
[
5.9239,
1.0735,
2.7964
],
[
2.5744,
0.9267,
0.173
],
[
3.961,
0.8601,
0.2753
],
[
2.4531,
-1.4578,
-0.0029
],
[
1.7913,
-0.2251,
0.0372
],
[
3.8367,
-1.5285,
0.1145
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.2388,
0,
0
],
[
0,
5.0119,
0
],
[
0,
0,
4.5094
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1ccc(C)cc1Cl",
"gap": 5.401459932425
},
"node": null
} |
[
[
-1.1717,
-0.4312,
-1.1494
],
[
-0.7993,
-0.2676,
0.1846
],
[
-0.1981,
-0.3843,
-2.1511
],
[
6.3941,
-4.251,
-1.3288
],
[
0.5416,
-0.0596,
0.5158
],
[
1.1388,
-0.1725,
-1.8187
],
[
5.3246,
-3.1806,
-1.1048
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.411100000000001,
0,
0
],
[
0,
7.5005,
0
],
[
0,
0,
4.7501999999999995
]
] | {
"object": {
"SMILES": "OCCC/N=C(/S)NCc1ccccc1",
"gap": 5.55656482721
},
"node": null
} |
[
[
0.602,
0.7837,
0.2547
],
[
-0.4327,
-0.1368,
0.1198
],
[
1.9333,
0.368,
0.1651
],
[
1.1822,
-1.9213,
-0.1979
],
[
-1.0865,
-3.9286,
-0.4268
],
[
2.5888,
-6.0775,
0.2744
],
[
-0.1511,
-1.4945,
-0.105
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9418,
0,
0
],
[
0,
9.125499999999999,
0
],
[
0,
0,
3.0198
]
] | {
"object": {
"SMILES": "O=C(CSC1=N[CH]N[N]1)c1cccc(F)c1",
"gap": 4.435455763149999
},
"node": null
} |
[
[
1.1328,
0.4012,
0.0408
],
[
4.0528,
3.8923,
0.1002
],
[
5.4217,
3.5615,
0.0738
],
[
3.0845,
2.9013,
0.0838
],
[
5.8327,
2.2362,
0.0296
],
[
3.2293,
-4.9512,
1.2559
],
[
3.475,
-4.4386,
-0.1014
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1765,
0,
0
],
[
0,
10.3092,
0
],
[
0,
0,
3.1459
]
] | {
"object": {
"SMILES": "Cc1c(C(=O)OCC#N)sc2ccccc12",
"gap": 4.285793145374999
},
"node": null
} |
[
[
1.7824,
0.2997,
2.9127
],
[
5.1845,
2.9678,
-0.5815
],
[
4.6583,
3.3058,
-1.8304
],
[
5.2173,
1.6332,
-0.1765
],
[
4.1649,
2.3085,
-2.6713
],
[
4.7508,
-0.8445,
-0.5882
],
[
2.1872,
-0.919,
2.0864
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6423000000000005,
0,
0
],
[
0,
7.6892,
0
],
[
0,
0,
7.808199999999999
]
] | {
"object": {
"SMILES": "C[C@@H](OC(=O)Cc1ccccc1F)C(=N)O",
"gap": 6.152494159805
},
"node": null
} |
[
[
2.0445,
2.916,
0.9889
],
[
5.492,
-1.423,
-3.02
],
[
5.1285,
-2.7703,
-2.9546
],
[
5.4853,
-0.6427,
-1.8629
],
[
4.7616,
-3.336,
-1.7343
],
[
5.0693,
-0.3543,
0.645
],
[
2.4196,
2.1333,
-0.2635
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.004,
0,
0
],
[
0,
8.0236,
0
],
[
0,
0,
5.7517
]
] | {
"object": {
"SMILES": "C[C@@H](OC(=O)Cc1ccccc1F)C(=N)O",
"gap": 5.97562015698
},
"node": null
} |
[
[
1.3065,
5.1057,
-1.1971
],
[
2.0853,
1.0746,
-3.7959
],
[
6.0554,
4.9109,
0.8661
],
[
6.1683,
0.8345,
-0.618
],
[
3.5353,
4.3217,
-0.2952
],
[
2.8898,
1.6613,
-0.7309
],
[
2.2855,
4.0108,
-0.8485
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5162,
0,
0
],
[
0,
6.426399999999999,
0
],
[
0,
0,
6.4124
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1cc(OC)c(OC)cc1C",
"gap": 5.276287561195
},
"node": null
} |
[
[
2.9695,
0.7418,
-1.8459
],
[
5.5063,
5.6859,
-1.0357
],
[
5.1159,
6.8663,
1.1316
],
[
2.3035,
0.0913,
-0.6195
],
[
4.534,
-0.3386,
2.4565
],
[
4.4036,
0.8983,
3.0852
],
[
3.8322,
-0.5791,
1.2749
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7287,
0,
0
],
[
0,
9.2584,
0
],
[
0,
0,
6.777200000000001
]
] | {
"object": {
"SMILES": "C=C(C)C/N=C(/S)Nc1ccccc1CC",
"gap": 5.50214205711
},
"node": null
} |
[
[
1.4793,
-0.6794,
0.2789
],
[
-4.9339,
3.5079,
-1.1054
],
[
2.4724,
0.2646,
-0.4263
],
[
5.0571,
1.7787,
1.9479
],
[
4.4702,
2.9994,
2.2806
],
[
4.3966,
0.9105,
1.0794
],
[
3.2261,
3.3364,
1.7521
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.6966,
0,
0
],
[
0,
7.218699999999999,
0
],
[
0,
0,
5.1655
]
] | {
"object": {
"SMILES": "CCc1ccccc1N/C(S)=N\\CCOC",
"gap": 5.5511225502
},
"node": null
} |
[
[
2.3174,
-1.8019,
1.1223
],
[
-1.3724,
-0.0083,
-1.5135
],
[
3.1565,
-0.7971,
0.3084
],
[
-1.3811,
1.2566,
-0.6426
],
[
4.9056,
1.8262,
2.4685
],
[
3.9957,
2.883,
2.4387
],
[
4.6137,
0.6484,
1.7817
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.214,
0,
0
],
[
0,
6.7795000000000005,
0
],
[
0,
0,
5.5824
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1ccccc1CC",
"gap": 5.477651810565001
},
"node": null
} |
[
[
1.7535,
-3.6268,
0.1682
],
[
1.8214,
1.0601,
1.9853
],
[
8.3012,
0.7528,
-0.5265
],
[
4.2023,
-3.0136,
0.0128
],
[
5.2438,
-2.097,
-0.1104
],
[
3.6095,
-0.3151,
-0.2672
],
[
2.8623,
-2.616,
0.0158
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1957,
0,
0
],
[
0,
6.530799999999999,
0
],
[
0,
0,
4.2782
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1cc(C(=O)OC)ccc1C",
"gap": 4.753828968235
},
"node": null
} |
[
[
5.7931,
3.0344,
-3.4368
],
[
5.7291,
2.3933,
-2.0489
],
[
6.3802,
-4.1931,
-0.3036
],
[
6.1625,
-3.6128,
-1.5567
],
[
6.2935,
-3.4146,
0.8478
],
[
5.8772,
-2.2524,
-1.659
],
[
6.0559,
0.7137,
0.5461
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.749499999999999,
0,
0
],
[
0,
8.911,
0
],
[
0,
0,
7.202999999999999
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N1CC(O)=Nc2ccccc21",
"gap": 4.800088322820001
},
"node": null
} |
[
[
1.6205,
0.2127,
-2.5669
],
[
5.6923,
1.2923,
2.9588
],
[
6.7189,
2.3889,
3.0144
],
[
2.332,
2.0333,
1.6202
],
[
1.8307,
1.104,
0.7079
],
[
2.0429,
3.7611,
-0.0482
],
[
5.287,
2.7211,
2.6489
],
[
2.4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6061000000000005,
0,
0
],
[
0,
5.866999999999999,
0
],
[
0,
0,
8.7028
]
] | {
"object": {
"SMILES": "COc1ccc(N/C(S)=N\\C2CC2)cc1O",
"gap": 5.172884298005
},
"node": null
} |
[
[
7.9639,
-2.1662,
-4.7079
],
[
-1.7066,
-2.2633,
-3.6028
],
[
6.8219,
-3.1426,
-4.4155
],
[
2.2219,
0.1318,
-4.0458
],
[
0.9835,
-0.3596,
-4.4557
],
[
5.569,
-2.4601,
-3.8529
],
[
2.576,
-1.8958,
-2.7746
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.4271,
0,
0
],
[
0,
5.1602,
0
],
[
0,
0,
4.8258
]
] | {
"object": {
"SMILES": "CCC/N=C(/S)Nc1ccc(OC)c(O)c1",
"gap": 5.249076176145
},
"node": null
} |
[
[
7.7271,
3.1226,
2.4242
],
[
6.2638,
1.2397,
3.2775
],
[
4.9543,
-3.3113,
-5.232
],
[
4.7524,
-1.7,
-0.8863
],
[
4.3918,
-2.5287,
-1.9477
],
[
5.2752,
0.0543,
-2.4657
],
[
6.8404,
1.9351,
2.0322
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6007,
0,
0
],
[
0,
7.8641000000000005,
0
],
[
0,
0,
9.847100000000001
]
] | {
"object": {
"SMILES": "COc1ccc(N/C(S)=N\\C(C)C)cc1O",
"gap": 5.38241196289
},
"node": null
} |
[
[
2.1245,
-3.7305,
3.272
],
[
-3.9106,
-2.1102,
1.4387
],
[
0.1597,
-3.2284,
-0.4439
],
[
-1.1985,
-2.9155,
-0.4674
],
[
0.4486,
-1.7145,
1.4202
],
[
0.9918,
-2.6302,
0.509
],
[
-0.9134,
-1.4107,
1.3918
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.476099999999999,
0,
0
],
[
0,
4.2779,
0
],
[
0,
0,
5.3303
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1ccc(OC)c(O)c1",
"gap": 5.259960730165
},
"node": null
} |
[
[
6.6945,
0.398,
2.19
],
[
-1.3782,
4.4864,
1.4276
],
[
7.4001,
1.5306,
2.1276
],
[
2.835,
3.1469,
2.8065
],
[
1.4876,
3.4624,
2.9754
],
[
7.4648,
2.4461,
0.9258
],
[
2.9622,
4.7619,
1.0112
],
[
3.583... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.8293,
0,
0
],
[
0,
6.7162,
0
],
[
0,
0,
3.8446999999999996
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)Nc1ccc(OC)c(O)c1",
"gap": 5.385133101395001
},
"node": null
} |
[
[
2.3821,
3.1455,
0.8624
],
[
3.7907,
2.961,
0.2932
],
[
8.305,
0.9184,
-1.7342
],
[
7.8049,
2.1127,
-1.2148
],
[
7.4334,
-0.1452,
-1.9132
],
[
6.4597,
2.2319,
-0.8774
],
[
3.1158,
-2.2924,
-1.8037
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3719,
0,
0
],
[
0,
7.385300000000001,
0
],
[
0,
0,
5.4767
]
] | {
"object": {
"SMILES": "CCSc1ccccc1C(=O)OCC(=N)O",
"gap": 4.410965516605
},
"node": null
} |
[
[
4.8031,
7.2357,
-0.7809
],
[
0.7032,
2.3474,
-2.6113
],
[
5.5524,
6.2536,
-1.2815
],
[
1.7625,
4.9415,
0.6855
],
[
2.7573,
4.2605,
-0.0129
],
[
5.0431,
5.1618,
-2.1882
],
[
0.0926,
3.9263,
-0.7401
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7571,
0,
0
],
[
0,
6.793800000000001,
0
],
[
0,
0,
5.0367
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)Nc1ccc(Cl)cc1C",
"gap": 5.292614392225
},
"node": null
} |
[
[
6.7775,
3.3901,
-1.903
],
[
6.2936,
2.2167,
-1.0514
],
[
2.3739,
2.1072,
2.3867
],
[
3.147,
1.4944,
1.3973
],
[
3.8833,
1.269,
4.0938
],
[
2.7527,
1.9891,
3.7166
],
[
4.6284,
0.6744,
3.0909
],
[
4.2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2597000000000005,
0,
0
],
[
0,
5.600099999999999,
0
],
[
0,
0,
8.9442
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1ccc(F)cc1F",
"gap": 5.43683473299
},
"node": null
} |
[
[
1.8468,
-3.6682,
1.5697
],
[
-0.6829,
-2.1271,
5.8434
],
[
0.3259,
-1.9559,
4.8919
],
[
-2.1972,
-0.8022,
4.4846
],
[
-1.9273,
-1.5525,
5.6262
],
[
-1.1778,
-0.6509,
3.5611
],
[
0.0948,
-1.2151,
3.7272
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6608,
0,
0
],
[
0,
4.7694,
0
],
[
0,
0,
5.817
]
] | {
"object": {
"SMILES": "C/N=C(/S)NNc1ccc(F)cc1F",
"gap": 5.434113594485
},
"node": null
} |
[
[
0.7963,
0.4171,
0.0482
],
[
7.4929,
0.779,
0.255
],
[
2.1714,
-0.2095,
0.2844
],
[
5.1505,
-4.122,
-0.1161
],
[
4.5593,
-3.5562,
1.0153
],
[
5.7222,
-3.2822,
-1.0681
],
[
4.5409,
-2.1756,
1.1818
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9923,
0,
0
],
[
0,
7.5952,
0
],
[
0,
0,
5.7961
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N1c2ccccc2CC[C@@H]1C",
"gap": 5.276287561195001
},
"node": null
} |
[
[
0.8791,
-0.4416,
0.6491
],
[
4.2658,
2.0378,
1.456
],
[
2.2215,
-0.9376,
0.1067
],
[
7.0042,
-2.0502,
-2.8475
],
[
6.041,
-2.7119,
-2.0863
],
[
7.2911,
-0.7196,
-2.5524
],
[
5.3778,
-2.0508,
-1.0568
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8614999999999995,
0,
0
],
[
0,
6.8624,
0
],
[
0,
0,
6.987299999999999
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N1c2ccccc2CC[C@H]1C",
"gap": 5.259960730165
},
"node": null
} |
[
[
2.1125,
0.9563,
1.7212
],
[
-4.574,
1.591,
0.6309
],
[
-4.2613,
0.6679,
-0.3696
],
[
0.1042,
-1.5969,
1.3674
],
[
-3.5584,
2.3651,
1.1953
],
[
-2.9469,
0.5229,
-0.8084
],
[
-0.7161,
-2.5428,
2.1255
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3911,
0,
0
],
[
0,
6.3695,
0
],
[
0,
0,
5.1526
]
] | {
"object": {
"SMILES": "CN(CCC#N)[C](S)[N]c1ccccc1F",
"gap": 5.113019250894999
},
"node": null
} |
[
[
0.2921,
-1.0739,
1.4388
],
[
1.7664,
-1.0628,
1.853
],
[
2.7134,
-0.7072,
0.6886
],
[
4.9394,
-1.8874,
1.0135
],
[
4.8083,
0.4404,
1.5548
],
[
6.2715,
-1.9108,
1.4161
],
[
6.1451,
0.4408,
1.9492
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.545300000000001,
0,
0
],
[
0,
5.5501000000000005,
0
],
[
0,
0,
7.0939
]
] | {
"object": {
"SMILES": "CCCc1ccc(N/C(S)=N\\C2CC2)cc1",
"gap": 5.270845284185
},
"node": null
} |
[
[
2.5837,
-0.9542,
-2.8916
],
[
8.4612,
4.0463,
-0.3394
],
[
2.2435,
0.5248,
-2.6873
],
[
2.8037,
1.1246,
-1.3781
],
[
5.0575,
0.2562,
-0.5686
],
[
5.0306,
2.1535,
-2.0284
],
[
6.4487,
0.305,
-0.5217
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3701,
0,
0
],
[
0,
6.463900000000001,
0
],
[
0,
0,
4.247199999999999
]
] | {
"object": {
"SMILES": "CCCc1ccc(N/C(S)=N\\C)cc1",
"gap": 5.42595017897
},
"node": null
} |
[
[
2.7454,
0.2861,
-7.2275
],
[
10.0711,
1.8625,
-0.24
],
[
2.4429,
-0.8874,
-6.2879
],
[
2.8576,
-0.6563,
-4.825
],
[
4.3719,
-0.556,
-4.5987
],
[
4.7448,
-0.3692,
-3.1134
],
[
6.9109,
0.9482,
-2.9527
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.9924,
0,
0
],
[
0,
4.7581,
0
],
[
0,
0,
8.897499999999999
]
] | {
"object": {
"SMILES": "CCCCCc1ccc(N/C(S)=N\\C)cc1",
"gap": 5.43683473299
},
"node": null
} |
[
[
-0.7632,
0.0505,
0.4667
],
[
1.465,
-0.4443,
1.5753
],
[
2.8473,
-0.3297,
1.698
],
[
5.2055,
1.8291,
5.0198
],
[
4.1326,
0.7781,
4.9816
],
[
2.8568,
1.1384,
-0.2185
],
[
0.7325,
0.2025,
0.5714
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.2459,
0,
0
],
[
0,
3.9337999999999997,
0
],
[
0,
0,
7.0259
]
] | {
"object": {
"SMILES": "Cc1ccc(N/C(S)=N\\C2CC2)cc1Cl",
"gap": 5.295335530729999
},
"node": null
} |
[
[
-1.3757,
2.0618,
1.8684
],
[
-0.7375,
3.2707,
1.589
],
[
-0.7381,
0.8373,
1.6731
],
[
0.5978,
-2.2199,
4.853
],
[
-0.6848,
-1.5087,
4.5268
],
[
1.2392,
2.0165,
0.9101
],
[
0.5653,
3.2125,
1.1082
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6609,
0,
0
],
[
0,
8.2756,
0
],
[
0,
0,
5.8392
]
] | {
"object": {
"SMILES": "Fc1cccc(N/C(S)=N\\C2CC2)c1",
"gap": 5.3715274088700005
},
"node": null
} |
[
[
1.1406,
-1.5748,
0.5528
],
[
1.2337,
0.073,
-1.3666
],
[
5.3969,
-2.9296,
1.4475
],
[
6.5206,
-3.2724,
0.6948
],
[
4.7865,
-1.6828,
1.3175
],
[
6.4243,
-1.0783,
-0.3642
],
[
2.0056,
-0.5533,
-0.195
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8423,
0,
0
],
[
0,
7.1297999999999995,
0
],
[
0,
0,
4.2279
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)Nc1cccc(F)c1",
"gap": 5.44227701
},
"node": null
} |
[
[
0.7988,
-1.5886,
0.1805
],
[
1.2483,
-0.3438,
0.0288
],
[
2.6718,
0.088,
-6.3114
],
[
1.7746,
1.1579,
-6.2914
],
[
3.4636,
-0.2068,
-5.2048
],
[
1.8794,
0.186,
-1.2327
],
[
2.4969,
1.6737,
-4.0161
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4033999999999995,
0,
0
],
[
0,
5.301399999999999,
0
],
[
0,
0,
8.3028
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)Nc1cccc(F)c1",
"gap": 5.5157477496350005
},
"node": null
} |
[
[
1.9087,
0.3518,
2.6195
],
[
2.8099,
-1.6035,
1.354
],
[
8.4921,
1.0747,
5.2006
],
[
7.9021,
2.3317,
5.348
],
[
8.2588,
0.3003,
4.0684
],
[
6.8472,
2.0544,
3.1668
],
[
4.3671,
0.1987,
2.3029
],
[
2.9... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2433,
0,
0
],
[
0,
6.8006,
0
],
[
0,
0,
7.6437
]
] | {
"object": {
"SMILES": "C=C(C)C/N=C(/S)Nc1cccc(Cl)c1",
"gap": 5.507584334120001
},
"node": null
} |
[
[
5.6566,
-4.2432,
1.7606
],
[
0.7256,
-6.9183,
4.3374
],
[
-3.3414,
-4.1159,
5.6211
],
[
-2.8526,
-3.5744,
4.4319
],
[
-2.6651,
-5.1989,
6.1821
],
[
1.4555,
-3.9887,
2.5355
],
[
-1.7187,
-4.0948,
3.8135
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.8331,
0,
0
],
[
0,
5.8578,
0
],
[
0,
0,
5.9582999999999995
]
] | {
"object": {
"SMILES": "C/N=C(/S)NCCCN(C)c1ccccc1",
"gap": 5.3279891927900005
},
"node": null
} |
[
[
1.6262,
-0.2811,
0.9323
],
[
2.2758,
2.128,
0.825
],
[
4.6564,
-2.2183,
-4.9157
],
[
4.9501,
-2.3653,
-3.5596
],
[
4.6424,
-0.9428,
-5.4791
],
[
5.2245,
-1.2528,
-2.7687
],
[
3.3975,
0.3804,
-0.6783
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2297,
0,
0
],
[
0,
6.1197,
0
],
[
0,
0,
8.2208
]
] | {
"object": {
"SMILES": "C=C(C)C/N=C(/S)Nc1ccccc1Cl",
"gap": 5.488536364585
},
"node": null
} |
[
[
1.9381,
1.7458,
2.1212
],
[
3.1497,
1.6763,
-0.1096
],
[
5.3299,
-1.0643,
2.6194
],
[
4.5388,
-0.0146,
2.1576
],
[
4.947,
-2.3933,
2.4386
],
[
6.9223,
-5.571,
-0.2368
],
[
7.3865,
-4.6397,
0.8477
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6068999999999996,
0,
0
],
[
0,
9.9119,
0
],
[
0,
0,
4.4149
]
] | {
"object": {
"SMILES": "CC(C)c1cccc(N/C(S)=N\\C2CC2)c1",
"gap": 5.3279891927900005
},
"node": null
} |
[
[
-0.153,
1.0918,
-0.1163
],
[
1.7487,
1.4407,
-1.763
],
[
7.2271,
4.0242,
3.0874
],
[
8.2397,
1.7493,
2.63
],
[
2.8156,
3.6961,
1.9032
],
[
2.0744,
3.0669,
0.9054
],
[
3.6581,
2.9687,
2.7437
],
[
3.0... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.693,
0,
0
],
[
0,
4.9318,
0
],
[
0,
0,
9.0333
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)Nc1cccc(C(C)C)c1",
"gap": 5.398738793920001
},
"node": null
} |
[
[
2.0923,
3.1687,
1.1941
],
[
4.7761,
-3.2219,
-4.183
],
[
2.325,
-2.6733,
-3.8054
],
[
3.0516,
2.4302,
0.2596
],
[
4.5478,
1.5287,
-3.6581
],
[
4.1842,
0.3495,
-4.3088
],
[
4.8132,
1.5401,
-2.2906
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5597,
0,
0
],
[
0,
8.2912,
0
],
[
0,
0,
7.9857
]
] | {
"object": {
"SMILES": "CC/N=C(/S)Nc1cccc(C(C)C)c1",
"gap": 5.52391116515
},
"node": null
} |
[
[
1.9009,
0.4242,
0.5523
],
[
4.3712,
0.9666,
0.3219
],
[
1.1505,
-3.3165,
-4.7344
],
[
2.7283,
0.5968,
-4.1428
],
[
2.7139,
1.1761,
-2.8738
],
[
3.0274,
-0.7535,
-4.3104
],
[
3.2811,
-0.9533,
-1.9092
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7816,
0,
0
],
[
0,
7.7987,
0
],
[
0,
0,
7.0611999999999995
]
] | {
"object": {
"SMILES": "C/N=C(/S)Nc1cccc(C(C)C)c1",
"gap": 5.52391116515
},
"node": null
} |
[
[
4.6606,
-4.2748,
3.9926
],
[
-0.333,
-7.3056,
2.0915
],
[
-0.5107,
-8.195,
-0.2813
],
[
4.7328,
-3.6414,
2.823
],
[
-0.7827,
-3.7829,
-0.5742
],
[
-0.857,
-5.0796,
-0.0664
],
[
0.4483,
-3.2061,
-0.877
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1813,
0,
0
],
[
0,
7.0376,
0
],
[
0,
0,
6.9567
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)Nc1cccc(C(C)C)c1",
"gap": 5.46948839505
},
"node": null
} |
[
[
-0.5391,
-2.1932,
1.6558
],
[
-0.8027,
-1.9134,
0.3125
],
[
0.746,
-1.9753,
2.1538
],
[
0.2012,
-1.4268,
-0.5203
],
[
1.7616,
-1.4851,
1.3323
],
[
2.9107,
3.3233,
-0.4491
],
[
3.6776,
3.3376,
0.8447
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7796,
0,
0
],
[
0,
6.2988,
0
],
[
0,
0,
5.0548
]
] | {
"object": {
"SMILES": "S/C(=N/C1CC1)NNc1ccccc1",
"gap": 5.62731442834
},
"node": null
} |
[
[
0.569,
-2.8352,
-0.2111
],
[
1.8207,
-1.9555,
-0.149
],
[
2.061,
-6.4035,
4.0109
],
[
1.5733,
-5.2858,
4.6926
],
[
3.217,
-6.274,
3.2402
],
[
2.2276,
-4.06,
4.6056
],
[
3.885,
-5.0529,
3.1449
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3821,
0,
0
],
[
0,
7.4179,
0
],
[
0,
0,
6.4578
]
] | {
"object": {
"SMILES": "CCC/N=C(/S)NNc1ccccc1",
"gap": 5.567449381229999
},
"node": null
} |
[
[
2.9771,
2.2484,
2.5335
],
[
2.137,
0.4458,
1.1948
],
[
11.9695,
0.0324,
-1.9807
],
[
10.7672,
-0.6389,
-1.7534
],
[
12.0276,
1.4107,
-1.7631
],
[
9.6345,
0.045,
-1.3132
],
[
10.9035,
2.1074,
-1.3265
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.6455,
0,
0
],
[
0,
4.8926,
0
],
[
0,
0,
7.1876
]
] | {
"object": {
"SMILES": "CN(C)CC/N=C(/S)NNc1ccccc1",
"gap": 5.727996553025001
},
"node": null
} |
[
[
3.3602,
2.9509,
2.5368
],
[
1.3571,
1.5482,
3.1966
],
[
7.2357,
-1.7217,
4.6815
],
[
7.8587,
-0.6733,
3.9997
],
[
5.9617,
-2.1272,
4.2828
],
[
7.2195,
-0.041,
2.9368
],
[
5.3081,
-1.5021,
3.2202
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1874,
0,
0
],
[
0,
6.6326,
0
],
[
0,
0,
6.7363
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)NNc1ccccc1",
"gap": 5.673573782925001
},
"node": null
} |
[
[
2.2121,
-2.9005,
1.5655
],
[
2.3884,
-1.889,
0.4271
],
[
3.7832,
-1.2475,
0.3606
],
[
5.786,
-7.6134,
1.1385
],
[
6.3951,
-6.6496,
1.9456
],
[
5.6561,
-7.3676,
-0.2285
],
[
6.8657,
-5.4605,
1.3956
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3074,
0,
0
],
[
0,
8.115400000000001,
0
],
[
0,
0,
6.916
]
] | {
"object": {
"SMILES": "CCCC/N=C(/S)NNc1ccccc1",
"gap": 5.679016059935
},
"node": null
} |
[
[
-0.5331,
4.268,
6.4901
],
[
-0.7326,
5.6275,
6.2624
],
[
-0.3753,
3.4063,
5.4046
],
[
-1.0749,
-2.1866,
1.6453
],
[
-0.3104,
-1.584,
0.4995
],
[
-0.8006,
6.0686,
4.9394
],
[
-0.3569,
-0.8636,
1.8312
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8724,
0,
0
],
[
0,
10.1647,
0
],
[
0,
0,
7.8298
]
] | {
"object": {
"SMILES": "O/C(=N/N/C(S)=N\\C1CC1)c1ccccn1",
"gap": 3.59734510361
},
"node": null
} |
[
[
-0.5083,
0.2105,
0.6497
],
[
-0.0307,
-5.2226,
-5.867
],
[
0.9796,
-3.6241,
-0.8708
],
[
-0.5261,
-3.8359,
-1.0738
],
[
1.3476,
-2.2309,
-0.3525
],
[
-0.8772,
-5.1838,
-1.714
],
[
1.1428,
0.1584,
-1.042
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3811,
0,
0
],
[
0,
10.9301,
0
],
[
0,
0,
8.5224
]
] | {
"object": {
"SMILES": "C/N=C(/S)NCCCCN/C(S)=N\\C",
"gap": 6.17154212934
},
"node": null
} |
[
[
2.4451,
2.5505,
0.5105
],
[
0.6193,
0.8401,
-0.0643
],
[
4.8387,
-1.3074,
1.9478
],
[
4.2072,
-5.5506,
-0.7054
],
[
5.4756,
-4.9686,
-0.6699
],
[
3.0842,
-4.7769,
-0.4039
],
[
5.6164,
-3.6217,
-0.3322
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7494,
0,
0
],
[
0,
9.8033,
0
],
[
0,
0,
5.8218
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)N[C@@H](C)c1ccccc1",
"gap": 5.722554276015
},
"node": null
} |
[
[
1.9308,
-1.0545,
0.2362
],
[
1.4066,
0.9449,
-1.2879
],
[
5.4416,
1.4576,
-1.6909
],
[
7.827,
-3.0973,
-1.8243
],
[
8.2574,
-1.9194,
-1.2107
],
[
6.4891,
-3.2302,
-2.1971
],
[
7.3551,
-0.8819,
-0.975
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.762799999999999,
0,
0
],
[
0,
6.8381,
0
],
[
0,
0,
5.5175
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)N[C@@H](C)c1ccccc1",
"gap": 5.738881107045
},
"node": null
} |
[
[
1.2973,
-3.0231,
-0.664
],
[
5.5268,
1.7177,
-0.9444
],
[
2.1008,
-1.777,
-0.2977
],
[
3.1023,
4.4271,
2.7245
],
[
4.0822,
3.6213,
3.3065
],
[
2.7414,
4.2193,
1.3924
],
[
4.693,
2.613,
2.5603
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0095,
0,
0
],
[
0,
8.994,
0
],
[
0,
0,
5.9412
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N[C@@H](C)c1ccccc1",
"gap": 5.526632303655
},
"node": null
} |
[
[
0.9363,
-0.94,
2.1363
],
[
5.1278,
1.4093,
-2.3381
],
[
2.0962,
-0.7385,
1.1632
],
[
7.4291,
-3.1889,
-2.3572
],
[
8.0498,
-2.3256,
-1.4536
],
[
6.1765,
-2.8579,
-2.8774
],
[
7.4189,
-1.141,
-1.071
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.815700000000001,
0,
0
],
[
0,
6.820399999999999,
0
],
[
0,
0,
6.7527
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N[C@H](C)c1ccccc1",
"gap": 5.43683473299
},
"node": null
} |
[
[
3.1449,
1.8489,
0.8199
],
[
2.1633,
0.7387,
0.403
],
[
8.6553,
-2.8342,
-1.2075
],
[
3.392,
-1.4633,
0.0991
],
[
2.8704,
-0.1811,
-1.857
],
[
4.0174,
-2.4304,
-0.6869
],
[
3.5096,
-1.1256,
-2.6552
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3505,
0,
0
],
[
0,
8.8962,
0
],
[
0,
0,
5.2305
]
] | {
"object": {
"SMILES": "CCc1ccc(N/C(S)=N\\CCC#N)cc1",
"gap": 5.412344486445001
},
"node": null
} |
[
[
1.1235,
1.5094,
0.2425
],
[
6.038,
2.7079,
0.0051
],
[
2.3947,
-2.5235,
-4.2305
],
[
3.3808,
-3.4377,
-4.8147
],
[
2.8429,
-1.9594,
-2.8671
],
[
3.5936,
2.0476,
0.0872
],
[
2.8889,
-0.2446,
-0.1676
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3332999999999995,
0,
0
],
[
0,
9.0724,
0
],
[
0,
0,
6.3862000000000005
]
] | {
"object": {
"SMILES": "Cc1cc(C)cc(N/C(S)=N\\CCC#N)c1",
"gap": 5.4939786415950005
},
"node": null
} |
[
[
0.2006,
1.4783,
-0.1445
],
[
5.4146,
2.6016,
-2.5778
],
[
4.9071,
-2.0345,
1.5197
],
[
1.9994,
3.0875,
-0.9238
],
[
3.2412,
3.3421,
-1.5061
],
[
5.0696,
-1.3215,
2.7889
],
[
4.374,
-1.1215,
0.3953
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.674300000000001,
0,
0
],
[
0,
7.9512,
0
],
[
0,
0,
7.4361999999999995
]
] | {
"object": {
"SMILES": "Cc1ccc(C)c(N/C(S)=N\\CCC#N)c1",
"gap": 5.466767256545
},
"node": null
} |
[
[
2.0311,
3.1572,
0.6451
],
[
2.2338,
1.1212,
-1.5198
],
[
5.5313,
1.7695,
1.2049
],
[
7.8447,
1.4158,
-3.8704
],
[
4.3663,
2.5228,
1.3307
],
[
5.6233,
0.7905,
0.2213
],
[
7.9762,
2.8607,
-4.0719
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6884,
0,
0
],
[
0,
6.9147,
0
],
[
0,
0,
6.916399999999999
]
] | {
"object": {
"SMILES": "Cc1cccc(N/C(S)=N\\CCC#N)c1C",
"gap": 5.54023799618
},
"node": null
} |
[
[
1.6794,
2.0502,
-1.0416
],
[
4.1683,
-1.9218,
-0.0035
],
[
4.051,
-4.4978,
-4.984
],
[
4.8791,
-1.8582,
-1.2065
],
[
3.2107,
-0.9709,
0.3211
],
[
4.8922,
-5.6804,
-4.7763
],
[
4.3643,
-3.3532,
-3.9997
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9664,
0,
0
],
[
0,
9.3142,
0
],
[
0,
0,
7.2683
]
] | {
"object": {
"SMILES": "COc1cccc(N/C(S)=N\\CCC#N)c1",
"gap": 5.3715274088700005
},
"node": null
} |
[
[
0.1678,
-0.1595,
0.8852
],
[
1.2138,
2.1684,
-0.6277
],
[
6.9756,
0.7552,
4.1599
],
[
2.5607,
-0.9195,
1.1505
],
[
3.9359,
-0.7962,
0.952
],
[
6.1729,
1.4059,
5.1985
],
[
6.1624,
0.4674,
2.8803
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.501,
0,
0
],
[
0,
4.7321,
0
],
[
0,
0,
7.3389999999999995
]
] | {
"object": {
"SMILES": "Cc1ccc(N/C(S)=N\\CCC#N)cc1C",
"gap": 5.39873879392
},
"node": null
} |
[
[
0.318,
0.6568,
-0.0102
],
[
5.9856,
2.5177,
4.6007
],
[
2.4516,
-0.0616,
1.1587
],
[
2.6312,
1.4351,
-0.7038
],
[
3.8351,
-0.0332,
1.3301
],
[
4.0116,
1.4918,
-0.5339
],
[
4.9759,
3.4615,
5.0863
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.086,
0,
0
],
[
0,
4.8877999999999995,
0
],
[
0,
0,
6.9613
]
] | {
"object": {
"SMILES": "Cc1ccc(N/C(S)=N\\CCC#N)cc1",
"gap": 5.417786763455001
},
"node": null
} |
[
[
1.4074,
-3.2118,
3.1835
],
[
6.2584,
3.706,
-2.5006
],
[
6.7435,
2.5739,
-3.1579
],
[
6.2803,
3.7534,
-1.1055
],
[
7.2446,
1.4985,
-2.4231
],
[
6.7824,
2.6748,
-0.3761
],
[
7.7785,
0.3469,
-0.228
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.045000000000002,
0,
0
],
[
0,
8.633600000000001,
0
],
[
0,
0,
8.183900000000001
]
] | {
"object": {
"SMILES": "COCCN/C(S)=N\\CCc1ccccc1",
"gap": 6.217801483925
},
"node": null
} |
[
[
1.3575,
-0.734,
-0.327
],
[
4.5801,
-1.1654,
1.686
],
[
5.1818,
0.0802,
1.5147
],
[
3.343,
-1.4089,
1.0878
],
[
4.5551,
1.0689,
0.7578
],
[
4.0374,
7.1789,
-0.8679
],
[
2.7402,
7.3127,
-1.6188
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5828,
0,
0
],
[
0,
10.088000000000001,
0
],
[
0,
0,
4.9548000000000005
]
] | {
"object": {
"SMILES": "Cc1ccccc1NN/C(S)=N\\C1CC1",
"gap": 5.74704452256
},
"node": null
} |
[
[
5.0036,
2.0337,
2.6246
],
[
6.1707,
-3.9546,
0.9575
],
[
4.7947,
0.8087,
1.7344
],
[
6.5443,
-3.6003,
-2.8319
],
[
5.6779,
-2.5435,
-3.0991
],
[
6.6903,
-4.0432,
-1.5155
],
[
4.9591,
-1.9413,
-2.0657
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2197,
0,
0
],
[
0,
7.7062,
0
],
[
0,
0,
7.596
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1ccccc1C",
"gap": 5.68717947545
},
"node": null
} |
[
[
1.1768,
5.569,
-3.7605
],
[
5.695,
7.0247,
1.3257
],
[
2.3304,
4.9276,
-3.5806
],
[
2.2578,
7.6464,
2.8828
],
[
1.5528,
6.5236,
2.4557
],
[
3.5965,
7.79,
2.5129
],
[
2.1789,
5.5515,
1.6749
],
[
3.02... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8429,
0,
0
],
[
0,
7.8725000000000005,
0
],
[
0,
0,
8.2371
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)NNc1ccccc1C",
"gap": 5.72527541452
},
"node": null
} |
[
[
0.8694,
-2.6361,
3.4816
],
[
-0.2082,
-2.6125,
2.5921
],
[
2.1512,
-2.3303,
3.0233
],
[
-0.0075,
-2.2881,
1.2522
],
[
1.7363,
2.6483,
-1.2238
],
[
3.875,
2.2474,
-1.0772
],
[
2.331,
-1.9988,
1.687
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0076,
0,
0
],
[
0,
6.607799999999999,
0
],
[
0,
0,
7.613099999999999
]
] | {
"object": {
"SMILES": "Fc1ccccc1/N=C(/S)Nn1cnnc1",
"gap": 5.444998148505
},
"node": null
} |
[
[
2.3743,
1.4297,
1.3905
],
[
3.0208,
-0.7828,
0.6272
],
[
1.2489,
1.3857,
0.5706
],
[
1.9065,
-0.813,
-0.2072
],
[
1.2024,
3.9669,
-2.0542
],
[
1.739,
1.987,
-2.759
],
[
3.2426,
0.3448,
1.4097
],
[
1... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.356199999999999,
0,
0
],
[
0,
6.453600000000001,
0
],
[
0,
0,
5.235099999999999
]
] | {
"object": {
"SMILES": "Fc1ccc(N/C(S)=N\\n2cnnc2)cc1",
"gap": 5.074923311825
},
"node": null
} |
[
[
4.2751,
2.2741,
-1.9046
],
[
0.8601,
-0.679,
0.4337
],
[
8.1603,
-3.4694,
0.1882
],
[
7.548,
-2.1173,
-0.0622
],
[
2.5458,
0.8341,
-0.7203
],
[
3.6915,
0.9407,
-1.5179
],
[
2.0797,
-0.4471,
-0.4169
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9148,
0,
0
],
[
0,
8.5397,
0
],
[
0,
0,
4.4473
]
] | {
"object": {
"SMILES": "Cc1cc(C)nc(NN/C(S)=N\\C2CC2)n1",
"gap": 5.07220217332
},
"node": null
} |
[
[
4.1144,
-6.5553,
-0.1855
],
[
2.2196,
-5.5956,
-1.574
],
[
7.5928,
1.4775,
-4.1372
],
[
8.7084,
-3.2286,
-2.5704
],
[
8.1978,
-0.862,
-3.3426
],
[
3.6298,
-5.3584,
-1.0098
],
[
7.2392,
0.1402,
-3.5425
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.221,
0,
0
],
[
0,
9.7371,
0
],
[
0,
0,
6.539999999999999
]
] | {
"object": {
"SMILES": "Cc1cc(C)nc(NN/C(S)=N\\C(C)C)n1",
"gap": 4.987846879665001
},
"node": null
} |
[
[
2.3111,
0.7383,
1.9612
],
[
7.7907,
-1.7383,
-3.9004
],
[
6.6833,
-5.8072,
-1.0656
],
[
3.5119,
0.0387,
1.3229
],
[
7.2388,
-3.7963,
-2.516
],
[
7.2947,
-2.4102,
-2.6482
],
[
6.7747,
-4.3213,
-1.2993
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.057300000000001,
0,
0
],
[
0,
9.2774,
0
],
[
0,
0,
7.3626000000000005
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1nc(C)cc(C)n1",
"gap": 5.2245859296
},
"node": null
} |
[
[
6.6755,
2.1908,
-4.5962
],
[
1.3801,
7.1836,
-3.606
],
[
4.0976,
7.8184,
0.6443
],
[
5.934,
2.5328,
-3.5431
],
[
5.7408,
1.6647,
-2.3238
],
[
2.755,
7.5494,
-1.4976
],
[
2.2441,
6.6873,
-2.477
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8689,
0,
0
],
[
0,
8.1419,
0
],
[
0,
0,
7.0725
]
] | {
"object": {
"SMILES": "C=CC/N=C(/S)NNc1nc(C)cc(C)n1",
"gap": 5.102134696875
},
"node": null
} |
[
[
4.0344,
4.7094,
-1.0983
],
[
3.6737,
3.2988,
-0.6391
],
[
2.2783,
-4.1535,
-0.5823
],
[
0.9807,
-2.543,
-1.8313
],
[
3.0221,
-3.127,
-0.0236
],
[
1.7206,
-1.5054,
-1.2782
],
[
1.2461,
-3.878,
-1.4924
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.160900000000001,
0,
0
],
[
0,
11.635200000000001,
0
],
[
0,
0,
3.9474
]
] | {
"object": {
"SMILES": "CC/N=C(/S)NNc1ccc(C(=O)O)cc1",
"gap": 5.047711926775
},
"node": null
} |
[
[
-0.614,
1.5739,
0.7212
],
[
-1.2027,
3.354,
-4.0566
],
[
0.7751,
4.7134,
-3.7751
],
[
-0.6814,
2.4014,
-3.188
],
[
1.3045,
3.7717,
-2.9087
],
[
-0.4852,
4.5192,
-4.3624
],
[
0.5792,
2.6043,
-2.6022
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7235,
0,
0
],
[
0,
8.8803,
0
],
[
0,
0,
7.8988000000000005
]
] | {
"object": {
"SMILES": "C/N=C(/S)NNc1ccc(C(=O)O)cc1",
"gap": 4.998731433685
},
"node": null
} |
[
[
2.8289,
2.0278,
2.4709
],
[
3.9551,
2.7732,
0.3145
],
[
6.6162,
-6.9522,
-2.4206
],
[
6.0876,
-2.979,
-1.0581
],
[
3.9909,
-3.6569,
-0.1119
],
[
6.3048,
-4.2782,
-1.5286
],
[
4.1879,
-4.9521,
-0.5738
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4454,
0,
0
],
[
0,
11.6439,
0
],
[
0,
0,
6.5059000000000005
]
] | {
"object": {
"SMILES": "COc1ccc(C/N=C(/S)NC(C)C)cc1",
"gap": 5.62731442834
},
"node": null
} |
[
[
1.5907,
0.6658,
-1.1032
],
[
1.7818,
1.9948,
1.0433
],
[
7.2529,
0.5758,
-2.3637
],
[
6.0025,
-0.039,
-2.422
],
[
7.7585,
0.9895,
-1.1276
],
[
5.2471,
-0.2411,
-1.265
],
[
2.4679,
0.9817,
0.1134
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0899,
0,
0
],
[
0,
4.9211,
0
],
[
0,
0,
6.180300000000001
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)Nc1ccccc1F",
"gap": 5.387854239900001
},
"node": null
} |
[
[
1.6191,
0.7637,
1.0231
],
[
1.8089,
-1.6979,
1.5823
],
[
5.7115,
2.3643,
0.0506
],
[
7.5038,
0.8766,
0.7224
],
[
4.9897,
1.2762,
-0.4377
],
[
6.77,
-0.2096,
0.2511
],
[
2.4338,
-0.5192,
0.8202
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8812,
0,
0
],
[
0,
5.9799,
0
],
[
0,
0,
5.558999999999999
]
] | {
"object": {
"SMILES": "CC(C)/N=C(/S)Nc1ccc(F)cc1",
"gap": 5.336152608305
},
"node": null
} |
[
[
1.9716,
0.7624,
0.0473
],
[
0.7663,
1.453,
0.1435
],
[
4.8845,
-3.8942,
3.1489
],
[
3.7746,
-2.9296,
3.1325
],
[
-2.7707,
0.7469,
-0.2146
],
[
-2.7507,
-0.6429,
0.4014
],
[
0.7692,
-1.3218,
-0.1255
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.386099999999999,
0,
0
],
[
0,
7.198,
0
],
[
0,
0,
4.9731000000000005
]
] | {
"object": {
"SMILES": "N#CCOC(=O)Cc1ccc2c(c1)OCCO2",
"gap": 5.39873879392
},
"node": null
} |
[
[
2.2793,
-3.2523,
-1.0069
],
[
8.951,
-1.5413,
-4.4039
],
[
3.6729,
-2.624,
-0.9667
],
[
5.0788,
1.7094,
-0.5609
],
[
6.1922,
1.64,
-1.6116
],
[
7.6668,
-2.348,
-2.3677
],
[
6.8362,
-2.1264,
-1.2757
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4385,
0,
0
],
[
0,
6.9971000000000005,
0
],
[
0,
0,
8.1096
]
] | {
"object": {
"SMILES": "CC/N=C(/S)N1CCCc2cc(C)ccc21",
"gap": 5.2245859296
},
"node": null
} |
[
[
0.698,
-0.4353,
0.1794
],
[
6.1853,
2.6223,
1.2655
],
[
6.649,
-2.1859,
-0.2482
],
[
5.4236,
-2.2031,
0.6702
],
[
2.7209,
0.9335,
-0.5134
],
[
4.0915,
1.1059,
-0.6723
],
[
7.333,
-0.8247,
-0.1708
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2141,
0,
0
],
[
0,
6.4846,
0
],
[
0,
0,
4.1826
]
] | {
"object": {
"SMILES": "C/N=C(/S)N1CCCc2cc(C)ccc21",
"gap": 5.05587534229
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.